Example: Charge model 5 (CM5)

Download CM5_chargemodel.run

#!/bin/sh


# With the key CM5 charge model 5 (CM5) atomic charges are calculated The CM5
# model is especially designed such that one can reasonably accurately predict
# dipole moments with only atomic CM5 charges. 


$ADFBIN/adf <<eor
  Title Acetone
  Atoms
   O       0.000000    0.000000    1.396962
   C       0.000000    0.000000    0.188800
   H       0.871902    1.314824   -1.265092
   C       0.000000   -1.275657   -0.611044
   H       0.000000    2.142271    0.042196
   H       0.000000   -2.142271    0.042196
   H       0.871902   -1.314824   -1.265092
   C       0.000000    1.275657   -0.611044
   H      -0.871902    1.314824   -1.265092
   H      -0.871902   -1.314824   -1.265092
  end
  Basis
     type TZP
     core none
  End
  CM5
  XC
   MetaGGA M06-L
  End
  NumericalQuality good
eor
rm TAPE21 logfile


$ADFBIN/adf <<eor
  Title Nitrobenzene
  Atoms
   C       0.000000    0.000000   -2.503225
   C       0.000000    1.205864   -1.812565
   C       0.000000    1.214022   -0.427327
   C       0.000000    0.000000    0.239613
   C       0.000000   -1.214022   -0.427327
   C       0.000000   -1.205864   -1.812565
   H       0.000000   -2.131001    0.143627
   H       0.000000   -2.142362   -2.354096
   H       0.000000    2.142362   -2.354096
   H       0.000000    2.131001    0.143627
   H       0.000000    0.000000   -3.585546
   N       0.000000    0.000000    1.715151
   O       0.000000   -1.084613    2.278800
   O       0.000000    1.084613    2.278800
  end
  Basis
     type TZP
     core none
  End
  CM5
  XC
   MetaGGA M06-L
  End
  NumericalQuality good
eor
rm TAPE21 logfile